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Eipgen authored Sep 20, 2024
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Expand Up @@ -290,7 +290,8 @@ INFORMING GEOMETRIC DEEP LEARNING WITH ELECTRONIC INTERACTIONS TO ACCELERATE QUA
PYSEQM is a Semi-Empirical Quantum Mechanics package implemented in PyTorch.
- [DFTBML](https://github.com/djyaron/DFTBML)
DFTBML provides a systematic way to parameterize the Density Functional-based Tight Binding (DFTB) semiempirical quantum chemical method for different chemical systems by learning the underlying Hamiltonian parameters rather than fitting the potential energy surface directly.

- [mopac-ml](https://github.com/Honza-R/mopac-ml)
MOPAC-ML implements the PM6-ML method, a semiempirical quantum-mechanical computational method that augments PM6 with a machine learning (ML) correction. It acts as a wrapper calling a modified version of MOPAC, to which it provides the ML correction.
## Coarse-Grained Method

- [cgnet](https://github.com/coarse-graining/cgnet)
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